Large-Z limit in atoms and solids from first principles
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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2019-12-28
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en
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8
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Journal of Chemical Physics, Volume 151, issue 24, pp. 1-8
Abstract
We present density functional theory (DFT) calculations of atomic ionization potentials and lattice constants of simple solids from low atomic numbers Z to the large-Z limit. We compare different kinetic energy functional approximations [Kohn-Sham (KS) vs simple orbital-free functionals] and, in the case of orbital free, also different methods for including the nuclear potential (all-electron with the projector augmented wave method vs local pseudopotentials). For both ionization potentials and lattice constants, all-electron orbital-free DFT does yield the general trend of KS DFT for moderate values of the atomic number Z. For large values of Z, all-electron orbital-free DFT deviates from the KS DFT results. Local pseudopotentials give a better qualitative description by adding shell oscillations to the orbital-free DFT model. We show that both all-electron orbital-free DFT and KS DFT have a finite value for nonrelativistic lattice constants in the large-Z limit.Description
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Lehtomäki, J & Lopez-Acevedo, O 2019, ' Large-Z limit in atoms and solids from first principles ', Journal of Chemical Physics, vol. 151, no. 24, 244101, pp. 1-8 . https://doi.org/10.1063/1.5129397